2-(3-methyl-1H-pyrazol-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 707535
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(nc(cc1)C)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cn1ccc(n1)C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)13-19-6-8-20(9-7-19)14-25-11-4-5-21(15-25)23-22(27)16-26-12-10-18(3)24-26/h6-10,12,17,21H,4-5,11,13-16H2,1-3H3,(H,23,27)
• InChIKey: LJWGTMFAJPFRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.239062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79962516
• LogD (pH = 7.4): 2.5702083
• Log P: 3.3254528
• 摩尔折射率: 120.9911 cm^3
• 极化性: 42.52283 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -4.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6